1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate

• ChemBase编号: 312891
• 分子式: C40H53N7O5S2
• 平均质量: 776.02272
• 单一同位素质量: 775.35495983
• SMILES: c1(CN(C(=O)N[C@H](C(=O)N[C@H](CC[C@@H](NC(=O)OCc2cncs2)Cc2ccccc2)Cc2ccccc2)CCN2CCOCC2)C)csc(n1)C(C)C
• Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(Cc1csc(n1)C(C)C)C)CCN1CCOCC1)OCc1cncs1
• InChI: InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
• InChIKey: ZCIGNRJZKPOIKD-CQXVEOKZSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate
• IUPAC传统名: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate
• 别名: Cobicistat (GS-9350)

登记号

• CAS号: 1004316-88-4

理论计算性质

• Acid pKa: 14.178095
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.7672913
• LogD (pH = 7.4): 4.907537
• Log P: 4.9852805
• 摩尔折射率: 211.4893 cm^3
• 极化性: 82.06936 Å^3
• 极化表面积: 138.02 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: P450 (e.g. CYP17)

产品相关信息

• 成盐信息: Free Base